3-Chlorophthalic anhydride
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Basic information
- CAS
117-21-5- Standard SMILES
O=C1OC(=O)c2c(Cl)cccc21- InChIKey
UERPUZBSSSAZJE-UHFFFAOYSA-N- Molecular formula
- C8H3ClO3
- Average molar mass
- 182.56 g/mol
- Monoisotopic mass
- 181.97707164
Names & identifiers
- Preferred name
- 3-Chlorophthalic anhydride
- IUPAC
- 4-chloro-2-benzofuran-1,3-dione
- English name
- 3-Chlorophthalic anhydride
- Molecular formula
- C8H3ClO3
- Molecular weight
- 182.56
Names & synonyms
3-Chlorophthalic anhydride117-21-54-chloroisobenzofuran-1,3-dione4-chloro-2-benzofuran-1,3-dioneUNII-VO7NXT0137Phthalic anhydride, 3-chloro-VO7NXT0137EINECS 204-179-8NSC-122937DTXSID10151653EC 204-179-8NSC 122937
Show more names
Ktoyupd3-CHLOROPHTHALIC3 -Chlorophthalic anhydrid3-CHLOROPHTHALIC ANHYDRIDE 98%4-Chloro-1,3-isobenzofurandione3-CHLOROPHTHALIC ANHYDRIDE, 95+%3-Chlorophthalic anhydride, tech
RefChem:93531DTXCID4074144204-179-8InChI=1/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-33-chlorophthalic acid anhydride1,3-Isobenzofurandione, 4-chloro-MFCD000231074-chloro-1,3-dihydro-2-benzofuran-1,3-dione
Database identifiers
- CAS
117-21-5- PubChem CID
- 67014
- DTXSID
DTXSID10151653- UNII
- VO7NXT0137
- EC Number
- 204-179-8
- Nikkaji
- J141.264G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 238
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 123 · 123-126 °C
- Boiling point
- 170 °C · 170°C(lit.)
- Density
- 1.594 · 1.594±0.06 g/cm3(Predicted)
- vapor pressure
- 0.02 · 0.02-0.08Pa at 25℃
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Crystalline Powder and Chunks
- color
- White or pale yellow
- InChI
- InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
- InChIKey
- UERPUZBSSSAZJE-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C(Cl)=CC=C2)C(=O)O1
- LogP
- 2.713 · 2.713
- CAS DataBase Reference
- 117 · 117-21-5(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Regulation (EC) No 1935/2004 (amended)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Cease Manufacture Update: 18-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11567
Hazard Classes and CategoriesAcute Tox. 3 (14.3%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29173995
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 37/39-26
- Hazard statements
- H318
- REACH Registrations
- Inactive
- Precautionary statements
- P280-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Isobenzofurandione, 4-chloro-: ACTIVE
Applications
Uses3-chlorophthalic anhydride is mainly used for the synthesis of polyimide engineering plastic properties. Also be used as drug or pesticide intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
42 records
Compound notes
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